Seminar

Computational Tools for Computer Assisted Drug Design in the Absence of Knowledge of the 3D Structure of the Target

Yvonne C. Martin
Senior Project Leader
Computer Assisted Molecular Design
Abbott Laboratories

Monday, March 10, 1997
3:00 pm
3269 Beckman Institute

Because ligand structure-activity relationships are a powerful probe of drug-macromolecule interactions, computational techniques have been developed to identify the consensus hydrogen bonds and/or hydrophobic interactions required for binding as well as to quantitatively describe the shape and character of the binding site. This information can then be used to computationally identify potentially active existing molecules and to design novel structures. Concepts from these proven techniques are now being applied to the design of combinatorial libraries that will be tested against a variety of macromolecules.

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